Home Cart 0 Sign in  

[ CAS No. 39602-93-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39602-93-2
Chemical Structure| 39602-93-2
Structure of 39602-93-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 39602-93-2 ]

Related Doc. of [ 39602-93-2 ]

Alternatived Products of [ 39602-93-2 ]

Product Details of [ 39602-93-2 ]

CAS No. :39602-93-2 MDL No. :MFCD22495144
Formula : C3H7IN4 Boiling Point : -
Linear Structure Formula :- InChI Key :ACSURZSXGFZGQQ-UHFFFAOYSA-M
M.W : 226.02 Pubchem ID :60150183
Synonyms :

Calculated chemistry of [ 39602-93-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.98
TPSA : 47.72 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.26
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : -4.57
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : -1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.51 mg/ml ; 0.00666 mol/l
Class : Soluble
Log S (Ali) : -1.33
Solubility : 10.5 mg/ml ; 0.0466 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.84
Solubility : 1550.0 mg/ml ; 6.87 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 39602-93-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 39602-93-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 39602-93-2 ]
  • Downstream synthetic route of [ 39602-93-2 ]

[ 39602-93-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 584-13-4 ]
  • [ 74-88-4 ]
  • [ 39602-93-2 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 13, p. 5813 - 5818
[2] Chemical Communications, 2017, vol. 53, # 73, p. 10192 - 10195
[3] Heterocycles, 1995, vol. 41, # 12, p. 2777 - 2784
[4] Chemical Communications, 2005, # 21, p. 2750 - 2752
[5] Organic Letters, 2009, vol. 11, # 12, p. 2623 - 2626
[6] Patent: US7745635, 2010, B1, . Location in patent: Page/Page column 10; 11
[7] Journal of Fluorine Chemistry, 2011, vol. 132, # 11, p. 925 - 936
[8] Synthetic Communications, 2012, vol. 42, # 2, p. 155 - 169
[9] Chemical Communications, 2012, vol. 48, # 36, p. 4311 - 4313
[10] Inorganic Chemistry, 2014, vol. 53, # 9, p. 4770 - 4776
  • 2
  • [ 39602-93-2 ]
  • [ 817177-66-5 ]
Reference: [1] Patent: US7745635, 2010, B1, . Location in patent: Page/Page column 13
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 39602-93-2 ]

Amines

Chemical Structure| 817177-66-5

[ 817177-66-5 ]

4-Amino-1-methyl-4H-1,2,4-triazol-1-ium nitrate

Similarity: 0.82

Chemical Structure| 584-13-4

[ 584-13-4 ]

4H-1,2,4-Triazol-4-amine

Similarity: 0.69

Chemical Structure| 49607-51-4

[ 49607-51-4 ]

1-Methyl-1H-1,2,4-triazol-3-amine

Similarity: 0.53

Hydrazines

Chemical Structure| 817177-66-5

[ 817177-66-5 ]

4-Amino-1-methyl-4H-1,2,4-triazol-1-ium nitrate

Similarity: 0.82

Chemical Structure| 584-13-4

[ 584-13-4 ]

4H-1,2,4-Triazol-4-amine

Similarity: 0.69

Related Parent Nucleus of
[ 39602-93-2 ]

Triazoles

Chemical Structure| 817177-66-5

[ 817177-66-5 ]

4-Amino-1-methyl-4H-1,2,4-triazol-1-ium nitrate

Similarity: 0.82

Chemical Structure| 584-13-4

[ 584-13-4 ]

4H-1,2,4-Triazol-4-amine

Similarity: 0.69

Chemical Structure| 6086-21-1

[ 6086-21-1 ]

1-Methyl-1,2,4-triazole

Similarity: 0.57

Chemical Structure| 49607-51-4

[ 49607-51-4 ]

1-Methyl-1H-1,2,4-triazol-3-amine

Similarity: 0.53